Sp2- and sp3–C⋯O tetrel bonds in the 3-oxetanone homodimer

文献情報

出版日 2022-03-22

DOI 10.1039/D2CP00703G

インパクトファクター 3.676

著者

Hao Wang, Yang Zheng, Xinyue Zhang, Xuefang Xu

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要旨

The structures and non-covalent interactions at play in the 3-oxetanone homodimer have been investigated using a pulsed jet Fourier transform microwave spectrometer supplemented with quantum chemical calculations. Two isomers were identified in the pulsed jet. With the analyses of non-covalent intermolecular interactions including the quantum theory of atoms, Johnson's non-covalent interactions and natural bond orbital, the observed global minimum is stabilized by a combination of one sp2–C⋯O tetrel bond and a network of multiple C–H⋯O weak hydrogen bonds. The second isomer is characterized by carbonyl–carbonyl interactions, with the formation of one sp2- and one sp3–C⋯O tetrel bond. The conformational population of the two observed isomers in the supersonic expansion was estimated to be NCE1/NCC1 ≈ 7/5.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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